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Chemical ID: 7015719
Chemical ID:
7015719
Name [?]:
4-(3-ethoxybenzoyl)-3-hydroxy-5-(4-hydroxyphenyl)-1-(2-morpholinoethyl)-5H-pyrrol-2-one
SMILES [?]:
CCOc1cccc(c1)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)O)CCN4CCOCC4)O
InChi [?]:
InChI=1/C25H28N2O6/c1-2-33-20-5-3-4-18(16-20)23(29)21-22(17-6-8-19(28)9-7-17)27(25(31)24(21)30)11-10-26-12-14-32-15-13-26/h3-9,16,22,28,30H,2,10-15H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,6,7,5,19,23,20,22,26,25,28,32,29,31,9,18,8,21,4,12,17,10,13,14,27,16,24,11,33,15,30,3/E:(6,7)(8,9)(12,13)(14,15)/rA:33cCCOCCCCCCCOCCCONCCCCCCCOCCNCCOCCO/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s8;d10;s10;d12;s13;d14;s14;s12s16;s17;s18;d19;s20;d21;d18s22;s21;s16;s25;s26;s27;s28;s29;s30;s27s31;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H28N2O6 |
All Atoms: | 61 |
Heavy Atoms: | 33 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.5087 |
Area: | 696.367 |
Solvation: | -7.90047 |
Coulombic: | -78.6256 |
Bond Count [?]
All: | 36 |
Single: | 27 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 452.5 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 8 |
XLogP: | 2.58 |
LogP (Chemaxon): | 0.3 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
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